N5-cyclopropyl-N6-[2-(6-methylpyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 751134
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1nc(ccc1)C)non2
• Canonical SMILES: Cc1cccc(n1)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H17N7O/c1-9-3-2-4-10(17-9)7-8-16-12-13(18-11-5-6-11)20-15-14(19-12)21-23-22-15/h2-4,11H,5-8H2,1H3,(H,16,19,21)(H,18,20,22)
• InChIKey: IXNJCSIGVOUTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-[2-(6-methylpyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-[2-(6-methylpyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-[2-(6-methyl-2-pyridinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.539526
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38685495
• LogD (pH = 7.4): 1.0716423
• Log P: 1.094624
• 摩尔折射率: 90.4168 cm^3
• 极化性: 31.059326 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.02
• LOG S: -4.38
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6